dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C18H24O5 — CID 101446426

IUPACdimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C(C)=C(C)C)[C@H]2C=C[C@H](O)C[C@H]21
InChIInChI=1S/C18H24O5/c1-10(2)11(3)14-9-18(16(20)22-4,17(21)23-5)15-8-12(19)6-7-13(14)15/h6-7,9,12-13,15,19H,8H2,1-5H3/t12-,13+,15+/m0/s1
InChIKeyHYXCBCMGXGPLMJ-GZBFAFLISA-N
MW320.39 g/mol
LogP2.17
Rot. Bonds3

About dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 101446426) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID101446426
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namedimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C(C)=C(C)C)[C@H]2C=C[C@H](O)C[C@H]21
InChIInChI=1S/C18H24O5/c1-10(2)11(3)14-9-18(16(20)22-4,17(21)23-5)15-8-12(19)6-7-13(14)15/h6-7,9,12-13,15,19H,8H2,1-5H3/t12-,13+,15+/m0/s1
InChIKeyHYXCBCMGXGPLMJ-GZBFAFLISA-N
XLogP2.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 101446426) is dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(C(C)=C(C)C)[C@H]2C=C[C@H](O)C[C@H]21.
What is the InChIKey of dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is HYXCBCMGXGPLMJ-GZBFAFLISA-N. The full InChI is InChI=1S/C18H24O5/c1-10(2)11(3)14-9-18(16(20)22-4,17(21)23-5)15-8-12(19)6-7-13(14)15/h6-7,9,12-13,15,19H,8H2,1-5H3/t12-,13+,15+/m0/s1.
What are the key properties of dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,7aR)-6-hydroxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 101446426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).